2-[2-[[2-nitro-1-(2,2,2-trifluoroethylamino)ethenyl]amino]ethylsulfanylmethyl]pyridin-3-ol

C12H15F3N4O3S — CID 70508031

IUPAC2-[2-[[2-nitro-1-(2,2,2-trifluoroethylamino)ethenyl]amino]ethylsulfanylmethyl]pyridin-3-ol
SMILESO=[N+]([O-])C=C(NCCSCc1ncccc1O)NCC(F)(F)F
InChIInChI=1S/C12H15F3N4O3S/c13-12(14,15)8-18-11(6-19(21)22)17-4-5-23-7-9-10(20)2-1-3-16-9/h1-3,6,17-18,20H,4-5,7-8H2
InChIKeyJVEBALYLIUCBER-UHFFFAOYSA-N
MW352.34 g/mol
LogP1.84
Rot. Bonds9

About 2-[2-[[2-nitro-1-(2,2,2-trifluoroethylamino)ethenyl]amino]ethylsulfanylmethyl]pyridin-3-ol

2-[2-[[2-nitro-1-(2,2,2-trifluoroethylamino)ethenyl]amino]ethylsulfanylmethyl]pyridin-3-ol (PubChem CID 70508031) has the molecular formula C12H15F3N4O3S and a molecular weight of 352.34 g/mol. Its IUPAC name is 2-[2-[[2-nitro-1-(2,2,2-trifluoroethylamino)ethenyl]amino]ethylsulfanylmethyl]pyridin-3-ol.

Molecular Properties

Compound Name2-[2-[[2-nitro-1-(2,2,2-trifluoroethylamino)ethenyl]amino]ethylsulfanylmethyl]pyridin-3-ol
PubChem CID70508031
Molecular FormulaC12H15F3N4O3S
Molecular Weight352.34 g/mol
Exact Mass352.08
IUPAC Name2-[2-[[2-nitro-1-(2,2,2-trifluoroethylamino)ethenyl]amino]ethylsulfanylmethyl]pyridin-3-ol
SMILESO=[N+]([O-])C=C(NCCSCc1ncccc1O)NCC(F)(F)F
InChIInChI=1S/C12H15F3N4O3S/c13-12(14,15)8-18-11(6-19(21)22)17-4-5-23-7-9-10(20)2-1-3-16-9/h1-3,6,17-18,20H,4-5,7-8H2
InChIKeyJVEBALYLIUCBER-UHFFFAOYSA-N
XLogP1.84
TPSA100.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-[[2-nitro-1-(2,2,2-trifluoroethylamino)ethenyl]amino]ethylsulfanylmethyl]pyridin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-nitro-1-(2,2,2-trifluoroethylamino)ethenyl]amino]ethylsulfanylmethyl]pyridin-3-ol?
The IUPAC name of 2-[2-[[2-nitro-1-(2,2,2-trifluoroethylamino)ethenyl]amino]ethylsulfanylmethyl]pyridin-3-ol (CID 70508031) is 2-[2-[[2-nitro-1-(2,2,2-trifluoroethylamino)ethenyl]amino]ethylsulfanylmethyl]pyridin-3-ol.
What is the SMILES notation for 2-[2-[[2-nitro-1-(2,2,2-trifluoroethylamino)ethenyl]amino]ethylsulfanylmethyl]pyridin-3-ol?
The canonical SMILES for 2-[2-[[2-nitro-1-(2,2,2-trifluoroethylamino)ethenyl]amino]ethylsulfanylmethyl]pyridin-3-ol is O=[N+]([O-])C=C(NCCSCc1ncccc1O)NCC(F)(F)F.
What is the InChIKey of 2-[2-[[2-nitro-1-(2,2,2-trifluoroethylamino)ethenyl]amino]ethylsulfanylmethyl]pyridin-3-ol?
The InChIKey is JVEBALYLIUCBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O3S/c13-12(14,15)8-18-11(6-19(21)22)17-4-5-23-7-9-10(20)2-1-3-16-9/h1-3,6,17-18,20H,4-5,7-8H2.
What are the key properties of 2-[2-[[2-nitro-1-(2,2,2-trifluoroethylamino)ethenyl]amino]ethylsulfanylmethyl]pyridin-3-ol?
2-[2-[[2-nitro-1-(2,2,2-trifluoroethylamino)ethenyl]amino]ethylsulfanylmethyl]pyridin-3-ol has a molecular weight of 352.34 g/mol, XLogP of 1.84, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-nitro-1-(2,2,2-trifluoroethylamino)ethenyl]amino]ethylsulfanylmethyl]pyridin-3-ol is sourced from PubChem (CID 70508031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).